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2-(4-Chloro-3,5-dimethylphenoxy)-N-[4-(diethylamino)-2-methylphenyl]acetamide
CCN(CC)c1ccc(c(c1)C)NC(=O)COc2cc(c(c(c2)C)Cl)C
InChI=1S/C21H27ClN2O2/c1-6-24(7-2)17-8-9-19(14(3)10-17)23-20(25)13-26-18-11-15(4)21(22)16(5)12-18/h8-12H,6-7,13H2,1-5H3,(H,23,25)
AHAYFWSXPWCOEA-UHFFFAOYSA-N
CSID:1648656, http://www.chemspider.com/Chemical-Structure.1648656.html (accessed 00:55, Apr 25, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.33 (Adapted Stein & Brown method) Melting Pt (deg C): 218.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-010 (Modified Grain method) Subcooled liquid VP: 1.26E-008 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.05796 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023345 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.28E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.192E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -9.666 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6874 Biowin2 (Non-Linear Model) : 0.5293 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5724 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9304 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1545 Biowin6 (MITI Non-Linear Model): 0.0134 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7045 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.68E-006 Pa (1.26E-008 mm Hg) Log Koa (Koawin est ): 15.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79 Octanol/air (Koa) model: 583 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.3880 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.132E+004 Log Koc: 4.710 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.698 (BCF = 4985) log Kow used: 5.71 (estimated) Volatilization from Water: Henry LC: 5.28E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.147E+008 hours (8.946E+006 days) Half-Life from Model Lake : 2.342E+009 hours (9.759E+007 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000562 1.15 1000 Water 1.65 4.32e+003 1000 Soil 65 8.64e+003 1000 Sediment 33.4 3.89e+004 0 Persistence Time: 1.15e+004 hr
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